[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate

C12H23NO12S3 — CID 102124231

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate
SMILESCS(=O)(=O)CCCC/C(=N/OS(=O)(=O)O)SO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H23NO12S3/c1-27(18,19)5-3-2-4-8(13-25-28(20,21)22)26-24-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
InChIKeyNTQOKDARPOTGBL-AHMUMSBHSA-N
MW469.51 g/mol
LogP-2.20
Rot. Bonds10

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate (PubChem CID 102124231) has the molecular formula C12H23NO12S3 and a molecular weight of 469.51 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate
PubChem CID102124231
Molecular FormulaC12H23NO12S3
Molecular Weight469.51 g/mol
Exact Mass469.04
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate
SMILESCS(=O)(=O)CCCC/C(=N/OS(=O)(=O)O)SO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H23NO12S3/c1-27(18,19)5-3-2-4-8(13-25-28(20,21)22)26-24-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
InChIKeyNTQOKDARPOTGBL-AHMUMSBHSA-N
XLogP-2.20
TPSA209.48 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 5-2.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate with MolForge

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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate
CID 102124233
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxyheptanimidothioate
CID 162825040
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-7-methylsulfanyl-N-sulfooxyheptanimidothioate
CID 101476239
methyl (5Z)-5-sulfooxyimino-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentanoate
CID 172916732
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methyl-N-sulfooxyhexanimidothioate
CID 163084735
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate
CID 656545
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfinyl-N-sulfooxypentanimidothioate
CID 656557
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-[(R)-methylsulfinyl]-N-sulfooxypentanimidothioate
CID 125125753
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-sulfanyl-N-sulfooxybutanimidothioate
CID 102468175
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1Z)-5-methylsulfinyl-N-sulfooxypentanimidothioate
CID 154572763
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-7-methylsulfinyl-N-sulfooxyheptanimidothioate
CID 157010192
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-7-[(S)-methylsulfinyl]-N-sulfooxyheptanimidothioate
CID 163193142

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate (CID 102124231) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate is CS(=O)(=O)CCCC/C(=N/OS(=O)(=O)O)SO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate?
The InChIKey is NTQOKDARPOTGBL-AHMUMSBHSA-N. The full InChI is InChI=1S/C12H23NO12S3/c1-27(18,19)5-3-2-4-8(13-25-28(20,21)22)26-24-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/b13-8-/t7-,9-,10+,11-,12+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate has a molecular weight of 469.51 g/mol, XLogP of -2.20, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate is sourced from PubChem (CID 102124231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).